(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide

C16H21N3O3S — CID 125430947

IUPAC(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide
SMILESCSCC[C@@H](C(=O)NC(C)C)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C16H21N3O3S/c1-10(2)17-14(20)13(8-9-23-3)19-15(21)11-6-4-5-7-12(11)18-16(19)22/h4-7,10,13H,8-9H2,1-3H3,(H,17,20)(H,18,22)/t13-/m0/s1
InChIKeyOGZOYCLQCVFTSG-ZDUSSCGKSA-N
MW335.43 g/mol
LogP1.51
Rot. Bonds6

About (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide

(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide (PubChem CID 125430947) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide
PubChem CID125430947
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide
SMILESCSCC[C@@H](C(=O)NC(C)C)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C16H21N3O3S/c1-10(2)17-14(20)13(8-9-23-3)19-15(21)11-6-4-5-7-12(11)18-16(19)22/h4-7,10,13H,8-9H2,1-3H3,(H,17,20)(H,18,22)/t13-/m0/s1
InChIKeyOGZOYCLQCVFTSG-ZDUSSCGKSA-N
XLogP1.51
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 4836744
(2R)-2-[[(2S,3S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 95373821
(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid
CID 6851381
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide
CID 125433891
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
CID 125430929
(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 6353140
1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
CID 162974931
(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate
CID 7068675
(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoic acid
CID 6851373
methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate
CID 68726339
(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate
CID 6574489
(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 6573216

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide (CID 125430947) is (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide is CSCC[C@@H](C(=O)NC(C)C)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide?
The InChIKey is OGZOYCLQCVFTSG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-10(2)17-14(20)13(8-9-23-3)19-15(21)11-6-4-5-7-12(11)18-16(19)22/h4-7,10,13H,8-9H2,1-3H3,(H,17,20)(H,18,22)/t13-/m0/s1.
What are the key properties of (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide?
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide has a molecular weight of 335.43 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 125430947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).